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| SMILES: | Fc1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)[O-])cc1 |
| InChI: | InChI=1/C21H28FN3O5/c1-11(2)17(20(28)24-18(12(3)4)21(29)30)23-19(27)13-9-16(26)25(10-13)15-7-5-14(22)6-8-15/h5-8,11-13,17-18H,9-10H2,1-4H3,(H,23,27)(H,24,28)(H,29,30)/p-1/t13-,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.8043 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.461 g/mol | logS: -3.62613 | SlogP: 0.2101 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0606659 | Sterimol/B1: 2.47356 | Sterimol/B2: 2.55207 | Sterimol/B3: 5.54166 | |||
| Sterimol/B4: 8.34828 | Sterimol/L: 20.2134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.655 | Positive charged surface: 396.339 | Negative charged surface: 292.316 | Volume: 396 | |||
| Hydrophobic surface: 460.579 | Hydrophilic surface: 228.076 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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